2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 669146
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CCC1)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: Fc1ccc(cc1)C(C(=O)N1CCCN(CC1)c1ccncc1C)N(C)C
• InChI: InChI=1S/C21H27FN4O/c1-16-15-23-10-9-19(16)25-11-4-12-26(14-13-25)21(27)20(24(2)3)17-5-7-18(22)8-6-17/h5-10,15,20H,4,11-14H2,1-3H3
• InChIKey: IXGHGKKPCXFICZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-(4-fluorophenyl)-N,N-dimethyl-2-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.07007739
• LogD (pH = 7.4): 1.3938223
• Log P: 2.481642
• 摩尔折射率: 106.5609 cm^3
• 极化性: 40.15218 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.41
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4